(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate

C15H22O3S — CID 107019176

IUPAC(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate
SMILESCOC(C)(C)CCOC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H22O3S/c1-15(2,17-3)9-10-18-14(16)13(19)11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3
InChIKeyBHHMTOPPZGBZFJ-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.89
Rot. Bonds7

About (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate

(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate (PubChem CID 107019176) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate
PubChem CID107019176
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate
SMILESCOC(C)(C)CCOC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C15H22O3S/c1-15(2,17-3)9-10-18-14(16)13(19)11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3
InChIKeyBHHMTOPPZGBZFJ-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
(3-methoxy-3-methylbutyl) 4-amino-4-phenylbutanoate
CID 106666111
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
1-phenylethyl 3-phenyl-2-sulfanylpropanoate
CID 107018416
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
CID 106592409
2-benzyl-N-tert-butyl-5-methoxy-5-methylhexan-1-amine
CID 103036645
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate (CID 107019176) is (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate is COC(C)(C)CCOC(=O)C(S)Cc1ccccc1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate?
The InChIKey is BHHMTOPPZGBZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-15(2,17-3)9-10-18-14(16)13(19)11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate?
(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate has a molecular weight of 282.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate is sourced from PubChem (CID 107019176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).